N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(thiophen-2-yl)acetamide

• ChemBase编号: 488381
• 分子式: C24H31FN2O2S
• 平均质量: 430.5785432
• 单一同位素质量: 430.20902746
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)Cc1sccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)Cc1cccs1
• InChI: InChI=1S/C24H31FN2O2S/c25-23-8-2-1-5-20(23)17-26-11-9-19(10-12-26)16-27(18-21-6-3-13-29-21)24(28)15-22-7-4-14-30-22/h1-2,4-5,7-8,14,19,21H,3,6,9-13,15-18H2
• InChIKey: VQRJVXCUPBSDRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(thiophen-2-yl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(2-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4477001
• LogD (pH = 7.4): 3.2142847
• Log P: 3.937456
• 摩尔折射率: 119.2239 cm^3
• 极化性: 45.981606 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.19
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8